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Information card for entry 4130311
Preview
| Coordinates | 4130311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 Cl2 Fe N24 O8 |
|---|---|
| Calculated formula | C21 H24 Cl2 Fe N24 O8 |
| Title of publication | Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes. |
| Authors of publication | Myers, Thomas W.; Bjorgaard, Josiah A.; Brown, Kathryn E.; Chavez, David E.; Hanson, Susan K.; Scharff, R. Jason; Tretiak, Sergei; Veauthier, Jacqueline M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 13 |
| Pages of publication | 4685 - 4692 |
| a | 21.211 ± 0.004 Å |
| b | 8.6644 ± 0.0016 Å |
| c | 21.347 ± 0.004 Å |
| α | 90° |
| β | 115.966 ± 0.002° |
| γ | 90° |
| Cell volume | 3527.1 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130311.cif |
| 240791 | 2019-11-25 | cif/ Adding structures of 4130310, 4130311, 4130312, 4130313 via cif-deposit CGI script. |
4130311.cif |
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Users of the data should acknowledge the original authors of the
structural data.